5-(piperidin-1-ylmethyl)-4H-azepine

C12H18N2 — CID 123405058

IUPAC5-(piperidin-1-ylmethyl)-4H-azepine
SMILESC1=CN=CC=C(CN2CCCCC2)C1
InChIInChI=1S/C12H18N2/c1-2-9-14(10-3-1)11-12-5-4-7-13-8-6-12/h4,6-8H,1-3,5,9-11H2
InChIKeyRCHCRCLHYFYOJP-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.39
Rot. Bonds2

About 5-(piperidin-1-ylmethyl)-4H-azepine

5-(piperidin-1-ylmethyl)-4H-azepine (PubChem CID 123405058) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 5-(piperidin-1-ylmethyl)-4H-azepine.

Molecular Properties

Compound Name5-(piperidin-1-ylmethyl)-4H-azepine
PubChem CID123405058
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name5-(piperidin-1-ylmethyl)-4H-azepine
SMILESC1=CN=CC=C(CN2CCCCC2)C1
InChIInChI=1S/C12H18N2/c1-2-9-14(10-3-1)11-12-5-4-7-13-8-6-12/h4,6-8H,1-3,5,9-11H2
InChIKeyRCHCRCLHYFYOJP-UHFFFAOYSA-N
XLogP2.39
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(piperidin-1-ylmethyl)-4H-azepine?
The IUPAC name of 5-(piperidin-1-ylmethyl)-4H-azepine (CID 123405058) is 5-(piperidin-1-ylmethyl)-4H-azepine.
What is the SMILES notation for 5-(piperidin-1-ylmethyl)-4H-azepine?
The canonical SMILES for 5-(piperidin-1-ylmethyl)-4H-azepine is C1=CN=CC=C(CN2CCCCC2)C1.
What is the InChIKey of 5-(piperidin-1-ylmethyl)-4H-azepine?
The InChIKey is RCHCRCLHYFYOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-2-9-14(10-3-1)11-12-5-4-7-13-8-6-12/h4,6-8H,1-3,5,9-11H2.
What are the key properties of 5-(piperidin-1-ylmethyl)-4H-azepine?
5-(piperidin-1-ylmethyl)-4H-azepine has a molecular weight of 190.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperidin-1-ylmethyl)-4H-azepine is sourced from PubChem (CID 123405058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).